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VNiTe2

Alexandria ALEX

Alex-ID: agm002192199 · Space group: Pmna (#53)

Basic Information

Formula
VNiTe2
Alex-ID
agm002192199
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
361.68
ų
Cell a
6.1061
Å
Cell b
7.5790
Å
Cell c
7.8152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNiTe2
Ni
4.00 · 25.0%
Te
8.00 · 50.0%
V
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-90.2018
eV
Raw total energy
-90.2018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.8338
Total magnetisation
0.1285
μB

Additional Information

Prototype ID

ABC2_163_spg53

Decomposition

VNiTe2

Computed at

2023-03-29 21:14:32.148695

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002192199).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002192199
data_agm002192199
_cell_length_a     6.10613
_cell_length_b     7.57905
_cell_length_c     7.81525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99557
_cell_volume       361.67890
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.10614 0.35322 0.75000 1.00000
  Ni2 Ni 0.89388 0.35322 0.25000 1.00000
  Ni3 Ni 0.60613 0.57525 0.25000 1.00000
  Ni4 Ni 0.39387 0.57525 0.75000 1.00000
  Te1 Te 0.51373 0.25462 0.75000 1.00000
  Te2 Te 0.00003 0.16456 0.50000 1.00000
  Te3 Te 0.01375 0.67365 0.25000 1.00000
  Te4 Te 0.98622 0.67365 0.75000 1.00000
  Te5 Te 0.49998 0.76371 0.50000 1.00000
  Te6 Te 0.49998 0.76371 1.00000 1.00000
  Te7 Te 0.00003 0.16456 0.00000 1.00000
  Te8 Te 0.48632 0.25462 0.25000 1.00000
  V1 V 0.74999 0.46410 0.95844 1.00000
  V2 V 0.25002 0.46410 0.04157 1.00000
  V3 V 0.25002 0.46410 0.45843 1.00000
  V4 V 0.74999 0.46410 0.54156 1.00000
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